[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate

C32H32N2O9 — CID 87769331

IUPAC[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(ONc1ccc(OCCCCCCOC2CCCCO2)cc1)c1cc2c(c([N+](=O)[O-])c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H32N2O9/c35-30-24-9-3-4-10-25(24)31(36)29-26(30)19-21(20-27(29)34(38)39)32(37)43-33-22-12-14-23(15-13-22)40-16-6-1-2-7-17-41-28-11-5-8-18-42-28/h3-4,9-10,12-15,19-20,28,33H,1-2,5-8,11,16-18H2
InChIKeyXBDWNCVQTVEPAR-UHFFFAOYSA-N
MW588.61 g/mol
LogP6.04
Rot. Bonds13

About [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate

[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 87769331) has the molecular formula C32H32N2O9 and a molecular weight of 588.61 g/mol. Its IUPAC name is [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID87769331
Molecular FormulaC32H32N2O9
Molecular Weight588.61 g/mol
Exact Mass588.21
IUPAC Name[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(ONc1ccc(OCCCCCCOC2CCCCO2)cc1)c1cc2c(c([N+](=O)[O-])c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H32N2O9/c35-30-24-9-3-4-10-25(24)31(36)29-26(30)19-21(20-27(29)34(38)39)32(37)43-33-22-12-14-23(15-13-22)40-16-6-1-2-7-17-41-28-11-5-8-18-42-28/h3-4,9-10,12-15,19-20,28,33H,1-2,5-8,11,16-18H2
InChIKeyXBDWNCVQTVEPAR-UHFFFAOYSA-N
XLogP6.04
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate (CID 87769331) is [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate is O=C(ONc1ccc(OCCCCCCOC2CCCCO2)cc1)c1cc2c(c([N+](=O)[O-])c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is XBDWNCVQTVEPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O9/c35-30-24-9-3-4-10-25(24)31(36)29-26(30)19-21(20-27(29)34(38)39)32(37)43-33-22-12-14-23(15-13-22)40-16-6-1-2-7-17-41-28-11-5-8-18-42-28/h3-4,9-10,12-15,19-20,28,33H,1-2,5-8,11,16-18H2.
What are the key properties of [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate?
[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 588.61 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 87769331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).